CID 212867

25223-87-4

Structural Information

Molecular Formula
C13H17Cl2NO
SMILES
C1=CC=C(C=C1)C(=O)CCN(CCCl)CCCl
InChI
InChI=1S/C13H17Cl2NO/c14-7-10-16(11-8-15)9-6-13(17)12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKey
GMVNYBREDDNXGC-UHFFFAOYSA-N
Compound name
3-[bis(2-chloroethyl)amino]-1-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

273.06873 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.07601 161.4
[M+Na]+ 296.05795 167.6
[M-H]- 272.06145 164.7
[M+NH4]+ 291.10255 179.0
[M+K]+ 312.03189 162.6
[M+H-H2O]+ 256.06599 155.8
[M+HCOO]- 318.06693 175.9
[M+CH3COO]- 332.08258 201.9
[M+Na-2H]- 294.04340 164.4
[M]+ 273.06818 166.5
[M]- 273.06928 166.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.